ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate

C27H28N4O5S — CID 46372310

IUPACethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1cccc(OC)c1)CC(C)(c1cccnc1)O2
InChIInChI=1S/C27H28N4O5S/c1-4-34-25(32)17-35-21-10-11-24-22(14-21)23(15-27(2,36-24)18-7-6-12-28-16-18)30-31-26(37)29-19-8-5-9-20(13-19)33-3/h5-14,16H,4,15,17H2,1-3H3,(H2,29,31,37)/b30-23+
InChIKeyFAGLSKAXVRAOBX-JJKYIXSRSA-N
MW520.61 g/mol
LogP4.42
Rot. Bonds8

About ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate

ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate (PubChem CID 46372310) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate
PubChem CID46372310
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC Nameethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1cccc(OC)c1)CC(C)(c1cccnc1)O2
InChIInChI=1S/C27H28N4O5S/c1-4-34-25(32)17-35-21-10-11-24-22(14-21)23(15-27(2,36-24)18-7-6-12-28-16-18)30-31-26(37)29-19-8-5-9-20(13-19)33-3/h5-14,16H,4,15,17H2,1-3H3,(H2,29,31,37)/b30-23+
InChIKeyFAGLSKAXVRAOBX-JJKYIXSRSA-N
XLogP4.42
TPSA103.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(2S,4Z)-2-methyl-2-pyridin-3-yl-4-[(2,4,6-trimethylphenyl)carbamothioylhydrazinylidene]-3H-chromen-6-yl]oxy]acetate
CID 98232144
ethyl 2-[(4Z)-4-[(3-methylphenyl)carbamothioylhydrazinylidene]spiro[3H-chromene-2,1'-cyclohexane]-6-yl]oxyacetate
CID 92695929
ethyl 2-[4-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-2,2-dimethylchromen-6-yl]oxyacetate
CID 5127943
1-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(2-methylphenyl)thiourea
CID 46372058
ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate
CID 2211509
ethyl 2-[3-[[ethyl(methyl)carbamoyl]amino]phenoxy]acetate
CID 78917130
ethyl 2-[3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]phenoxy]acetate
CID 55615254
1-[(Z)-[2,2-dimethyl-6-[(2-methylphenyl)methoxy]-3H-chromen-4-ylidene]amino]-3-(2-ethylphenyl)thiourea
CID 46372710
ethyl 2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenoxy]acetate
CID 46547637
ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
CID 2823947
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2590569
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methylphenoxy)acetate
CID 35778947

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate (CID 46372310) is ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate is CCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1cccc(OC)c1)CC(C)(c1cccnc1)O2.
What is the InChIKey of ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate?
The InChIKey is FAGLSKAXVRAOBX-JJKYIXSRSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-4-34-25(32)17-35-21-10-11-24-22(14-21)23(15-27(2,36-24)18-7-6-12-28-16-18)30-31-26(37)29-19-8-5-9-20(13-19)33-3/h5-14,16H,4,15,17H2,1-3H3,(H2,29,31,37)/b30-23+.
What are the key properties of ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate?
ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate has a molecular weight of 520.61 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4E)-4-[(3-methoxyphenyl)carbamothioylhydrazinylidene]-2-methyl-2-pyridin-3-yl-3H-chromen-6-yl]oxy]acetate is sourced from PubChem (CID 46372310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).